Tetramethrin_RR_CONF162_water

Title:	Tetramethrin_RR_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414853
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF162_water
O	-0.278549	1.371375	0.787222
O	-1.317611	1.968404	-1.113365
O	1.588315	0.369710	-1.646147
O	2.929161	1.629396	2.506684
N	2.016578	1.318413	0.408101
C	-3.753785	0.705027	0.481694
C	-3.328093	-0.174990	-0.653919
C	-2.288815	0.320197	0.324584
C	-4.211319	2.109559	0.179558
C	-4.468144	0.082895	1.656136
C	-3.643691	-1.622943	-0.694738
C	-1.278600	1.298394	-0.109445
C	-4.534240	-2.197273	-1.508731
C	0.867736	2.160428	0.496122
C	-4.765776	-3.677726	-1.479987
C	-5.375273	-1.447708	-2.495671
C	3.447392	-0.356023	-0.270973
C	3.849906	0.029240	0.941277
C	4.085364	-1.418799	-1.084808
C	5.027573	-0.513578	1.661256
C	5.047137	-2.222415	-0.207752
C	5.891326	-1.316156	0.687183
C	2.254577	0.441562	-0.643194
C	2.923043	1.076069	1.435642
H	-3.309573	0.326052	-1.616926
H	-1.930764	-0.397270	1.054906
H	-3.963132	2.787998	0.998231
H	-3.783940	2.513472	-0.735844
H	-5.296543	2.122594	0.062434
H	-5.532933	-0.024254	1.439409
H	-4.080341	-0.903784	1.906569
H	-4.372986	0.712719	2.542322
H	-3.101742	-2.258182	0.000119
H	1.010371	2.863216	1.313483
H	0.745458	2.719991	-0.428134
H	-4.572651	-4.123259	-2.459451
H	-4.130600	-4.179870	-0.750496
H	-5.806690	-3.906658	-1.237446
H	-5.200832	-1.811906	-3.511843
H	-6.436532	-1.611521	-2.290029
H	-5.201578	-0.372668	-2.490081
H	3.323379	-2.066409	-1.525212
H	4.616780	-0.962561	-1.925962
H	5.601517	0.297511	2.115695
H	4.686013	-1.143800	2.488667
H	4.473626	-2.913620	0.416427
H	5.693472	-2.832295	-0.839658
H	6.464580	-0.625191	0.062495
H	6.616484	-1.909135	1.245646

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.421729
O1	C12	1.345154
O2	C12	1.207597
O3	C23	1.206227
O4	C24	1.205545
N5	C14	1.427086
N5	C23	1.389508
N5	C24	1.391492
C6	C8	1.522798
C6	C10	1.508864
C6	C7	1.498419
C6	C9	1.507758
C7	C8	1.510886
C7	H25	1.085711
C7	C11	1.482510
C8	H26	1.084587
C8	C12	1.471661
C9	H28	1.088007
C9	H29	1.091604
C9	H27	1.091834
C10	H32	1.091356
C10	H30	1.091892
C10	H31	1.089332
C11	H33	1.086307
C11	C13	1.336232
C13	C15	1.498725
C13	C16	1.497743
C14	H34	1.087352
C14	H35	1.087342
C15	H38	1.093041
C15	H36	1.093228
C15	H37	1.089841
C16	H41	1.088996
C16	H40	1.093341
C16	H39	1.093469
C17	C18	1.334165
C17	C19	1.482845
C17	C23	1.482396
C18	C24	1.483011
C18	C20	1.483213
C19	H43	1.094576
C19	H42	1.092692
C19	C21	1.529717
C20	C22	1.529385
C20	H45	1.094738
C20	H44	1.092608
C21	H47	1.090416
C21	C22	1.528028
C21	H46	1.093745
C22	H48	1.093749
C22	H49	1.090577

Solvation input


CPCM Dielectric	-0.03943064Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86934506	Eh
Nuclear Repulsion	2057.99925708	Eh
Electronic Energy	-3152.86860214	Eh
One Electron Energy	-5578.47946495	Eh
Two Electron Energy	2425.61086281	Eh
Potential Energy	-2184.89528671	Eh
Kinetic Energy	1090.02594165	Eh
Virial Ratio	2.00444338
Dispersion correction	-0.022345408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.99801	22.83976	0.84174
y	-16.89301	15.29811	-1.59490
z	-3.51559	4.17282	0.65724
μ [Debye]			4.87878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86934506	Eh
Final Single Point Energy	-1094.89169047
CPCM Dielectric	-0.03943064	Eh
Nuclear Repulsion	2057.99925708	Eh
Dispersion correction	-0.022345408	Eh

Report data

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